| 14 |
|
PRIVATE |
| 15 |
|
|
| 16 |
|
real(kind=dp), parameter :: pre = 14.38362_dp |
| 17 |
– |
logical, save :: haveMomentMap = .false. |
| 17 |
|
|
| 18 |
< |
public::do_dipole_pair |
| 18 |
> |
public :: newDipoleType |
| 19 |
> |
public :: do_dipole_pair |
| 20 |
> |
public :: getDipoleMoment |
| 21 |
|
|
| 22 |
|
type :: MomentList |
| 23 |
+ |
integer :: ident |
| 24 |
|
real(kind=DP) :: dipole_moment = 0.0_DP |
| 25 |
|
end type MomentList |
| 26 |
|
|
| 28 |
|
|
| 29 |
|
contains |
| 30 |
|
|
| 31 |
< |
subroutine createMomentMap(status) |
| 31 |
> |
subroutine newDipoleType(ident, dipole_moment, status) |
| 32 |
> |
integer,intent(in) :: ident |
| 33 |
> |
real(kind=dp),intent(in) :: dipole_moment |
| 34 |
> |
integer,intent(out) :: status |
| 35 |
|
integer :: nAtypes |
| 31 |
– |
integer :: status |
| 32 |
– |
integer :: i |
| 33 |
– |
real (kind=DP) :: thisDP |
| 34 |
– |
logical :: thisProperty |
| 36 |
|
|
| 37 |
|
status = 0 |
| 38 |
+ |
|
| 39 |
+ |
!! Be simple-minded and assume that we need a MomentMap that |
| 40 |
+ |
!! is the same size as the total number of atom types |
| 41 |
|
|
| 42 |
< |
nAtypes = getSize(atypes) |
| 42 |
> |
if (.not.allocated(MomentMap)) then |
| 43 |
> |
|
| 44 |
> |
nAtypes = getSize(atypes) |
| 45 |
|
|
| 46 |
< |
if (nAtypes == 0) then |
| 46 |
> |
if (nAtypes == 0) then |
| 47 |
> |
status = -1 |
| 48 |
> |
return |
| 49 |
> |
end if |
| 50 |
> |
|
| 51 |
> |
if (.not. allocated(MomentMap)) then |
| 52 |
> |
allocate(MomentMap(nAtypes)) |
| 53 |
> |
endif |
| 54 |
> |
|
| 55 |
> |
end if |
| 56 |
> |
|
| 57 |
> |
if (ident .gt. size(MomentMap)) then |
| 58 |
|
status = -1 |
| 59 |
|
return |
| 43 |
– |
end if |
| 44 |
– |
|
| 45 |
– |
if (.not. allocated(MomentMap)) then |
| 46 |
– |
allocate(MomentMap(nAtypes)) |
| 60 |
|
endif |
| 61 |
+ |
|
| 62 |
+ |
! set the values for MomentMap for this atom type: |
| 63 |
|
|
| 64 |
< |
do i = 1, nAtypes |
| 64 |
> |
MomentMap(ident)%ident = ident |
| 65 |
> |
MomentMap(ident)%dipole_moment = dipole_moment |
| 66 |
> |
|
| 67 |
> |
end subroutine newDipoleType |
| 68 |
|
|
| 69 |
< |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 70 |
< |
|
| 71 |
< |
if (thisProperty) then |
| 72 |
< |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 55 |
< |
MomentMap(i)%dipole_moment = thisDP |
| 56 |
< |
endif |
| 57 |
< |
|
| 58 |
< |
end do |
| 69 |
> |
function getDipoleMoment(atid) result (dm) |
| 70 |
> |
integer, intent(in) :: atid |
| 71 |
> |
integer :: localError |
| 72 |
> |
real(kind=dp) :: dm |
| 73 |
|
|
| 74 |
< |
haveMomentMap = .true. |
| 74 |
> |
if (.not.allocated(MomentMap)) then |
| 75 |
> |
call handleError("dipole-dipole", "no MomentMap was present before first call of getDipoleMoment!") |
| 76 |
> |
return |
| 77 |
> |
end if |
| 78 |
|
|
| 79 |
< |
end subroutine createMomentMap |
| 80 |
< |
|
| 79 |
> |
dm = MomentMap(atid)%dipole_moment |
| 80 |
> |
end function getDipoleMoment |
| 81 |
> |
|
| 82 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 83 |
|
pot, u_l, f, t, do_pot) |
| 84 |
|
|
| 101 |
|
real (kind = dp), dimension(3) :: ul1 |
| 102 |
|
real (kind = dp), dimension(3) :: ul2 |
| 103 |
|
|
| 86 |
– |
if (.not.haveMomentMap) then |
| 87 |
– |
localError = 0 |
| 88 |
– |
call createMomentMap(localError) |
| 89 |
– |
if ( localError .ne. 0 ) then |
| 90 |
– |
call handleError("dipole-dipole", "MomentMap creation failed!") |
| 91 |
– |
return |
| 92 |
– |
end if |
| 93 |
– |
endif |
| 104 |
|
|
| 105 |
+ |
if (.not.allocated(MomentMap)) then |
| 106 |
+ |
call handleError("dipole-dipole", "no MomentMap was present before first call of do_dipole_pair!") |
| 107 |
+ |
return |
| 108 |
+ |
end if |
| 109 |
+ |
|
| 110 |
+ |
|
| 111 |
|
#ifdef IS_MPI |
| 112 |
|
me1 = atid_Row(atom1) |
| 113 |
|
ul1(1) = u_l_Row(1,atom1) |
| 232 |
|
end subroutine do_dipole_pair |
| 233 |
|
|
| 234 |
|
end module dipole_dipole |
| 235 |
+ |
|
| 236 |
+ |
subroutine newDipoleType(ident, dipole_moment, status) |
| 237 |
+ |
|
| 238 |
+ |
use dipole_dipole, ONLY : module_newDipoleType => newDipoleType |
| 239 |
+ |
|
| 240 |
+ |
integer, parameter :: DP = selected_real_kind(15) |
| 241 |
+ |
integer,intent(inout) :: ident |
| 242 |
+ |
real(kind=dp),intent(inout) :: dipole_moment |
| 243 |
+ |
integer,intent(inout) :: status |
| 244 |
+ |
|
| 245 |
+ |
call module_newDipoleType(ident, dipole_moment, status) |
| 246 |
+ |
|
| 247 |
+ |
end subroutine newDipoleType |
